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Matrix-isolation and Ab initio study of the HKrCl...HCl complex
Alice Corani1, Alexandra Domanskaya, Leonid Khriachtchev
1Laboratory of Physical Chemistry, P.O. Box 55, FIN-00014 University of Helsinki, Finland.
The Journal of Physical Chemistry. A
|September 18, 2009
Summary
Researchers studied the HKrCl...HCl complex using IR spectroscopy and ab initio calculations. They observed significant spectral shifts, indicating stabilization of the H-Kr bond and providing insights into molecular complex formation.
Area of Science:
- Chemical Physics
- Spectroscopy
- Computational Chemistry
Background:
- Noble gas-containing molecules are of interest for fundamental research.
- Understanding intermolecular interactions is crucial in chemistry and physics.
Purpose of the Study:
- To characterize the HKrCl...HCl molecular complex.
- To investigate the stabilization of the H-Kr bond upon complexation.
- To explore the formation pathways of molecular complexes in a krypton matrix.
Main Methods:
- Infrared (IR) spectroscopy in a krypton (Kr) matrix.
- Ab initio quantum chemical calculations.
- Photolysis of HCl/Kr matrices at 193 nm.
- Annealing of matrices to promote atomic mobility and reactions.
Main Results:
- A significant blue shift (+300 cm(-1)) was observed for the H-Kr stretching mode in HKrCl...HCl, indicating H-Kr bond stabilization.
- HCl absorptions showed a substantial red shift (-500 cm(-1)) upon complexation.
- Evidence for the HKrCl...(HCl)2 complex with a large H-Kr blue shift (+700 cm(-1)) was tentatively identified.
- Experimental findings were well-supported by ab initio calculations.
Conclusions:
- The HKrCl...HCl complex formation leads to stabilization of the H-Kr bond.
- The study provides detailed spectroscopic and computational characterization of this novel molecular complex.
- The synthesis method allows for the investigation of complex formation dynamics and intermediates.
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